VMD-L Mailing List
From: Joaquim Rui de Castro Rodrigues (joaquim.rodrigues_at_ipleiria.pt)
Date: Tue Oct 20 2015 - 07:24:14 CDT
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Dear Liu Wei,
You have an unmatched ] in your lappend lines.
HTH,
Rui Rodrigues
________________________________
De: owner-vmd-l_at_ks.uiuc.edu [owner-vmd-l_at_ks.uiuc.edu] Em Nome De Axel Kohlmeyer [akohlmey_at_gmail.com]
Enviado: terça-feira, 20 de Outubro de 2015 11:58
Para: wliu
Cc: VMD Mailing List
Assunto: Re: vmd-l: Problem on merging multi-psf files into one
i already answered your question. the problem has to be in how you load the molecules and build midlist, not with TopoTools::mergemols.
axel.
On Tue, Oct 20, 2015 at 1:47 AM, wliu <wliu_at_itcs.ecnu.edu.cn<mailto:wliu_at_itcs.ecnu.edu.cn>> wrote:
Dear all,
I have 180 PSF and 180 PDB files which has same chain name but different coordinates. I need to merge these 180 PSF files into one. And I write a tcl script as
package require topotools 1.0
set midlist {}
set mol [mol new 1tcl.psf waitfor all]
mol addfile 1tcl.pdb
lappend midlist $mol]
.
.
.
set mol [mol new 180tcl.psf waitfor all]
mol addfile 180tcl.pdb
lappend midlist $mol]
set mol [::TopoTools::mergemols $midlist]
animate write psf merge.psf $mol
animate write pdb merge.pdb $mol
But when I run this script with VMD, I saw an error as
Main< (TclPsfGen) 37 % source MergePSF.tcl
-error molecule id 1] does not exist.
Then I checked and I found when VMD run the command 'set mol [::TopoTools::mergemols $midlist]', it turns out to have this error. So my question is, why I got this error? How to fix it and get a right merged psf file?
I would very much appreciate for the helps!
Liu Wei
-- Dr. Axel Kohlmeyer akohlmey_at_gmail.com<mailto:akohlmey_at_gmail.com> http://goo.gl/1wk0 College of Science & Technology, Temple University, Philadelphia PA, USA International Centre for Theoretical Physics, Trieste. Italy.
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